CID 158787026

C128H131B24F2O54S7-7 — CID 158787026

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(CC(CC)C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OCCS(=O)(=O)[O-])c1
InChIInChI=1S/C25H26B4F2O9S.C22H24B4O9S.C21H24B4O9S.C21H18B4O9S.C16H21B3O6S.C12H13B3O6S.C11H12B2O6S/c26-6-14-15(7-27)17(9-29)19(18(20(32)33)16(14)8-28)21(34)40-24-4-12-1-13(5-24)3-23(2-12,10-24)22(35)39-11-25(30,31)41(36,37)38;23-6-13-14(7-24)16(9-26)19(18(20(27)28)15(13)8-25)22(30)35-17-5-10-3-11(17)4-12(10)21(29)34-1-2-36(31,32)33;2*22-7-13-14(8-23)16(10-25)18(17(19(26)27)15(13)9-24)21(29)34-12-3-1-11(2-4-12)20(28)33-5-6-35(30,31)32;1-2-10(16(21)25-3-4-26(22,23)24)6-13-11(7-17)5-12(8-18)15(20)14(13)9-19;13-4-7-3-8(5-14)11(16)9(6-15)10(7)12(17)21-1-2-22(18,19)20;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18/h12-13H,1-11H2,(H,32,33)(H,36,37,38);10-12,17H,1-9H2,(H,27,28)(H,31,32,33);11-12H,1-10H2,(H,26,27)(H,30,31,32);1-4H,5-10H2,(H,26,27)(H,30,31,32);5,10,20H,2-4,6-9H2,1H3,(H,22,23,24);3,16H,1-2,4-6H2,(H,18,19,20);3-4,14H,1-2,5-6H2,(H,16,17,18)/p-7
InChIKeyWNSZGWZZVOBCLD-UHFFFAOYSA-G
MW3055.35 g/mol
LogP-0.62
Rot. Bonds67

About CID 158787026

CID 158787026 (PubChem CID 158787026) has the molecular formula C128H131B24F2O54S7-7 and a molecular weight of 3055.35 g/mol.

Molecular Properties

Compound NameCID 158787026
PubChem CID158787026
Molecular FormulaC128H131B24F2O54S7-7
Molecular Weight3055.35 g/mol
Exact Mass3057.78
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(CC(CC)C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OCCS(=O)(=O)[O-])c1
InChIInChI=1S/C25H26B4F2O9S.C22H24B4O9S.C21H24B4O9S.C21H18B4O9S.C16H21B3O6S.C12H13B3O6S.C11H12B2O6S/c26-6-14-15(7-27)17(9-29)19(18(20(32)33)16(14)8-28)21(34)40-24-4-12-1-13(5-24)3-23(2-12,10-24)22(35)39-11-25(30,31)41(36,37)38;23-6-13-14(7-24)16(9-26)19(18(20(27)28)15(13)8-25)22(30)35-17-5-10-3-11(17)4-12(10)21(29)34-1-2-36(31,32)33;2*22-7-13-14(8-23)16(10-25)18(17(19(26)27)15(13)9-24)21(29)34-12-3-1-11(2-4-12)20(28)33-5-6-35(30,31)32;1-2-10(16(21)25-3-4-26(22,23)24)6-13-11(7-17)5-12(8-18)15(20)14(13)9-19;13-4-7-3-8(5-14)11(16)9(6-15)10(7)12(17)21-1-2-22(18,19)20;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18/h12-13H,1-11H2,(H,32,33)(H,36,37,38);10-12,17H,1-9H2,(H,27,28)(H,31,32,33);11-12H,1-10H2,(H,26,27)(H,30,31,32);1-4H,5-10H2,(H,26,27)(H,30,31,32);5,10,20H,2-4,6-9H2,1H3,(H,22,23,24);3,16H,1-2,4-6H2,(H,18,19,20);3-4,14H,1-2,5-6H2,(H,16,17,18)/p-7
InChIKeyWNSZGWZZVOBCLD-UHFFFAOYSA-G
XLogP-0.62
TPSA899.59 Ų
H-Bond Donors7
H-Bond Acceptors50
Rotatable Bonds67
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003055.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158787026?
The IUPAC name of CID 158787026 (CID 158787026) is not available.
What is the SMILES notation for CID 158787026?
The canonical SMILES for CID 158787026 is [B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(CC(CC)C(=O)OCCS(=O)(=O)[O-])c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OCCS(=O)(=O)[O-])c1.
What is the InChIKey of CID 158787026?
The InChIKey is WNSZGWZZVOBCLD-UHFFFAOYSA-G. The full InChI is InChI=1S/C25H26B4F2O9S.C22H24B4O9S.C21H24B4O9S.C21H18B4O9S.C16H21B3O6S.C12H13B3O6S.C11H12B2O6S/c26-6-14-15(7-27)17(9-29)19(18(20(32)33)16(14)8-28)21(34)40-24-4-12-1-13(5-24)3-23(2-12,10-24)22(35)39-11-25(30,31)41(36,37)38;23-6-13-14(7-24)16(9-26)19(18(20(27)28)15(13)8-25)22(30)35-17-5-10-3-11(17)4-12(10)21(29)34-1-2-36(31,32)33;2*22-7-13-14(8-23)16(10-25)18(17(19(26)27)15(13)9-24)21(29)34-12-3-1-11(2-4-12)20(28)33-5-6-35(30,31)32;1-2-10(16(21)25-3-4-26(22,23)24)6-13-11(7-17)5-12(8-18)15(20)14(13)9-19;13-4-7-3-8(5-14)11(16)9(6-15)10(7)12(17)21-1-2-22(18,19)20;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18/h12-13H,1-11H2,(H,32,33)(H,36,37,38);10-12,17H,1-9H2,(H,27,28)(H,31,32,33);11-12H,1-10H2,(H,26,27)(H,30,31,32);1-4H,5-10H2,(H,26,27)(H,30,31,32);5,10,20H,2-4,6-9H2,1H3,(H,22,23,24);3,16H,1-2,4-6H2,(H,18,19,20);3-4,14H,1-2,5-6H2,(H,16,17,18)/p-7.
What are the key properties of CID 158787026?
CID 158787026 has a molecular weight of 3055.35 g/mol, XLogP of -0.62, 67 rotatable bonds, 7 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158787026 is sourced from PubChem (CID 158787026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).